[gmx-users] FF.dat missing in gromacs-3.2.tar.gz ?
feenstra at chem.vu.nl
Fri Jan 30 09:30:01 CET 2004
Kalaszi Adrian wrote:
> Hi All,
> Is it possible that file FF.dat is missing from the new
> gromacs-3.2.tar.gz#utar/gromacs-3.2/share/top and is still required by
> pdb2gmx ?
> The new pdb2gmx complained, I copied the the FF.dat from gromacs 3.14 to
> the top dir and things worked.
In 3.2, pdb2gmx has a commandline option for FF choice. That should
elminate the need for FF.dat.
Just a thought: would it be insensible to retain FF.dat, and read the
valid options for the ff commandline option from the file? A lot of
people use their own, additional, or modified forcefields, and should
not need to re-compile pdb2gmx on every additional ff option...
It wouldn't be a problem to implement it that way.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" |
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